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MMsINC code: MMs00680644

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₃+

SMILES:

Clc1cc(NC(=O)CC[NH+](CCc2cc(OC)c(OC)cc2)C)ccc1

InChI:

InChI=1/C20H25ClN2O3/c1-23(11-9-15-7-8-18(25-2)19(13-15)26-3)12-10-20(24)22-17-6-4-5-16(21)14-17/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7045 kcal/mol

Physical Properties
Molecular Weight: 377.892 g/mol	logS: -4.00681	SlogP: 2.44317	Reactive groups: 0

Topological Properties
Globularity: 0.0530195	Sterimol/B1: 1.969	Sterimol/B2: 3.68457	Sterimol/B3: 4.58057
Sterimol/B4: 8.61228	Sterimol/L: 22.3444

Surface and Volume Properties
Accessible surface: 701.507	Positive charged surface: 490.692	Negative charged surface: 210.815	Volume: 374.75
Hydrophobic surface: 609.686	Hydrophilic surface: 91.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00680643
CHEMBRIDGE-ZINC01176509